2-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide

• ChemBase编号: 607391
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(c2c(C(=O)N)cccn2)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: NC(=O)c1cccnc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N6O/c20-18(26)14-5-3-8-22-17(14)15-10-16(25-19-13(15)6-9-23-19)24-11-12-4-1-2-7-21-12/h1-10H,11H2,(H2,20,26)(H2,23,24,25)
• InChIKey: UHEMFNZJCHQCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• 别名: 2-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.048857
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4702457
• LogD (pH = 7.4): 1.5423533
• Log P: 1.5433493
• 摩尔折射率: 99.0667 cm^3
• 极化性: 38.548733 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -1.06
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5